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CHEMDIV-ZINC06797812

 MMsINC code: MMs01026296
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(ccc1C(O)=O)CNc1ccc(cc1C)C
InChI:   InChI=1/C14H15NO2S/c1-9-3-5-12(10(2)7-9)15-8-11-4-6-13(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.51262  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542583  Sterimol/B1: 3.37457  Sterimol/B2: 3.47968  Sterimol/B3: 3.98097
  Sterimol/B4: 4.93926  Sterimol/L: 16.2413 
 
 Surface and Volume Properties
  Accessible surface: 504.675  Positive charged surface: 275.397  Negative charged surface: 229.278  Volume: 249.625
  Hydrophobic surface: 392.179  Hydrophilic surface: 112.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01026297
CHEMDIV-ZINC06797812